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[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methanol

AlkaPlorer ID: AK420609

Synonym: None

IUPAC Name: [(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methanol

Structure

SMILES: NC1=NC=NC2=C1N=CN2[C@H]1C=C[C@@H](CO)O1

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InChI: InChI=1S/C10H11N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h1-2,4-7,16H,3H2,(H2,11,12,13)/t6-,7+/m0/s1

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InChIKey: JFUOUIPRAAGUGF-NKWVEPMBSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 233.231

TPSA？: 99.08

MolLogP？: -0.1456000000000003

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Adenosine deaminase Inhibition nan % 10.1021/jm9701482
Bos taurus Adenosine deaminase k cat nan None 10.1021/jm040027j
Bos taurus Adenosine deaminase k cat/Km nan None 10.1021/jm040027j
Bos taurus Adenosine deaminase Km 30000.0 nM 10.1021/jm040027j
Homo sapiens ATH-8 cell line ED50 40.0 uM 10.1021/jm00391a003
Homo sapiens ATH-8 cell line ID50 52.0 uM 10.1021/jm00391a003
Homo sapiens CCRF-CEM CC50 91000.0 nM 10.1016/0960-894X(96)00433-7
Homo sapiens CCRF-CEM CC50 91000.0 nM 10.1016/s0960-894x(99)00416-3
Homo sapiens CCRF-CEM CC50 96000.0 nM 10.1021/jm981096z
Homo sapiens CCRF-CEM EC50 540.0 nM 10.1016/0960-894X(96)00293-4
Homo sapiens CCRF-CEM EC50 20000.0 nM 10.1016/0960-894X(96)00433-7
Homo sapiens CCRF-CEM EC50 20000.0 nM 10.1016/s0960-894x(99)00416-3
Homo sapiens CCRF-CEM IC50 37000.0 nM 10.1016/0960-894X(96)00293-4
Homo sapiens Deoxycytidine kinase Km 620000.0 nM 10.1021/jm9701482
Homo sapiens HepG2 EC50 1200.0 nM 10.1016/0960-894X(96)00293-4
Homo sapiens HepG2 IC50 70000.0 nM 10.1016/0960-894X(96)00293-4
Homo sapiens MT4 CC50 277500.0 nM 10.1016/j.bmcl.2013.12.093
Homo sapiens MT4 CD50 34.0 uM 10.1021/jm00394a034
Homo sapiens MT4 ED50 25.0 uM 10.1021/jm00394a034
Homo sapiens MT4 Protection 10.0 % 10.1021/jm00391a003
Homo sapiens MT4 Toxicity 10.0 % 10.1021/jm00391a003
Homo sapiens MT4 Toxicity 90.0 % 10.1021/jm00391a003
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 30000.0 nM 10.1021/jm981096z
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 277500.0 nM 10.1016/j.bmcl.2013.12.093
Human immunodeficiency virus 2 Human immunodeficiency virus 2 EC50 50000.0 nM 10.1021/jm981096z
Human immunodeficiency virus 2 Human immunodeficiency virus 2 IC50 36600.0 nM 10.1016/j.bmcl.2013.12.093
Human immunodeficiency virus 2 Human immunodeficiency virus 2 IC50 81900.0 nM 10.1016/j.bmcl.2013.12.093
Human immunodeficiency virus 2 Human immunodeficiency virus 2 IC50 277500.0 nM 10.1016/j.bmcl.2013.12.093
Mus musculus C3H/3T3 EC50 35000.0 nM 10.1021/jm981096z
Mus musculus C3H/3T3 MCC 50000.0 nM 10.1021/jm981096z
Toxoplasma gondii Adenosine kinase Km nan nM 10.1021/jm9701482
None ADMET CC50 360300.0 nM 10.1016/j.bmcl.2013.12.093
None ADMET EC50 380.0 nM 10.1016/0960-894X(96)00293-4
None ADMET IC50 59000.0 nM 10.1016/0960-894X(96)00293-4
None ADMET Ratio 1.3 None 10.1021/jm00391a003
None ADMET T1/2 0.01 hr 10.1021/jm981096z
None ADMET T1/2 74.4 hr 10.1021/jm040027j
None ADMET T1/2 74.4 hr 10.1021/jm9701482
None ADMET T1/2 nan hr 10.1016/s0960-894x(99)00416-3
None ADMET T1/2 nan hr 10.1021/jm981096z
None NON-PROTEIN TARGET CC50 100000.0 nM 10.1016/0960-894X(96)00433-7
None NON-PROTEIN TARGET MIC 31000.0 nM 10.1016/0960-894X(96)00433-7
None No relevant target LogD -0.36 None 10.1016/s0960-894x(99)00416-3
None No relevant target LogP -0.49 None 10.1021/jm981096z
None No relevant target P 0.44 None 10.1021/jm00128a017
None Unchecked Km nan nM 10.1021/jm9701482
None Unchecked Ratio 1.2 None 10.1021/jm00394a034
None Unchecked Selectivity index 4.5 None 10.1016/0960-894X(96)00433-7
None Unchecked SI 3.0 None 10.1021/jm981096z
None Unchecked SI 4.6 None 10.1016/s0960-894x(99)00416-3

Metabolism Information